GENERAL INFO

Title: /126 126_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476743
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H16BF2N2O4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1024.65659034 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2845 2.2451 -1.3845 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1483 -113.8825 -109.7042 -0.8853 -0.1774 12.4311

JOB |

Energies

Energy Value Units
SCF Done: -1024.65659034 Eh
Zero-point correction 0.273685 Eh
Thermal correction to Energy 0.295201 Eh
Thermal correction to Enthalpy 0.296145 Eh
Thermal correction to Gibbs Free Energy 0.221560 Eh
Sum of electronic and zero-point Energies -1024.382906 Eh
Sum of electronic and thermal Energies -1024.361389 Eh
Sum of electronic and thermal Enthalpies -1024.360445 Eh
Sum of electronic and thermal Free Energies -1024.435031 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2845 2.2451 -1.3845 5.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1483 -113.8826 -109.7042 -0.8853 -0.1774 12.4311

JOB |

Energies

Energy Value Units
SCF Done: -1025.81442493 Eh

Energy Value Units
HF -1025.8144249 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1630 2.3412 -1.1820 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6111 -115.1590 -110.4081 -0.6429 0.2533 13.0186

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